methyl 2-methyl-2-(3-methyl-5-nitroanilino)pentanoate

C14H20N2O4 — CID 115981661

IUPACmethyl 2-methyl-2-(3-methyl-5-nitroanilino)pentanoate
SMILESCCCC(C)(Nc1cc(C)cc([N+](=O)[O-])c1)C(=O)OC
InChIInChI=1S/C14H20N2O4/c1-5-6-14(3,13(17)20-4)15-11-7-10(2)8-12(9-11)16(18)19/h7-9,15H,5-6H2,1-4H3
InChIKeyOALCTHJTDRVDQT-UHFFFAOYSA-N
MW280.32 g/mol
LogP3.05
Rot. Bonds6

About methyl 2-methyl-2-(3-methyl-5-nitroanilino)pentanoate

methyl 2-methyl-2-(3-methyl-5-nitroanilino)pentanoate (PubChem CID 115981661) has the molecular formula C14H20N2O4 and a molecular weight of 280.32 g/mol. Its IUPAC name is methyl 2-methyl-2-(3-methyl-5-nitroanilino)pentanoate.

Molecular Properties

Compound Namemethyl 2-methyl-2-(3-methyl-5-nitroanilino)pentanoate
PubChem CID115981661
Molecular FormulaC14H20N2O4
Molecular Weight280.32 g/mol
Exact Mass280.14
IUPAC Namemethyl 2-methyl-2-(3-methyl-5-nitroanilino)pentanoate
SMILESCCCC(C)(Nc1cc(C)cc([N+](=O)[O-])c1)C(=O)OC
InChIInChI=1S/C14H20N2O4/c1-5-6-14(3,13(17)20-4)15-11-7-10(2)8-12(9-11)16(18)19/h7-9,15H,5-6H2,1-4H3
InChIKeyOALCTHJTDRVDQT-UHFFFAOYSA-N
XLogP3.05
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 2-methyl-2-(2-methyl-4-nitroanilino)pentanoate
CID 62004558
4-methoxy-2-methyl-1-(3-methyl-5-nitroanilino)butan-2-ol
CID 106254039
N-(2-ethoxyethyl)-3-methyl-5-nitroaniline
CID 112648993
methyl 2-methyl-2-[(2-methyl-5-nitrobenzoyl)amino]pentanoate
CID 60565492
methyl 2-[(3-cyano-5-nitro-2-pyridinyl)amino]-2-methylpentanoate
CID 62099894
ethyl 2-(3-methyl-5-nitroanilino)propanoate
CID 112649121
2-methyl-1-(3-methyl-5-nitroanilino)propan-2-ol
CID 112649289
3-methyl-5-nitro-N-(3-propoxypropyl)aniline
CID 112649379
1-methoxy-3-(3-methyl-5-nitroanilino)propan-2-ol
CID 112649258
methyl 2-(4-methoxyanilino)-2-methylpentanoate
CID 54890065
3-methyl-N-(2-methylbut-3-yn-2-yl)-5-nitroaniline
CID 112649252
2,3-dimethyl-2-N-(3-methyl-5-nitrophenyl)butane-1,2-diamine
CID 112649572

Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-2-(3-methyl-5-nitroanilino)pentanoate?
The IUPAC name of methyl 2-methyl-2-(3-methyl-5-nitroanilino)pentanoate (CID 115981661) is methyl 2-methyl-2-(3-methyl-5-nitroanilino)pentanoate.
What is the SMILES notation for methyl 2-methyl-2-(3-methyl-5-nitroanilino)pentanoate?
The canonical SMILES for methyl 2-methyl-2-(3-methyl-5-nitroanilino)pentanoate is CCCC(C)(Nc1cc(C)cc([N+](=O)[O-])c1)C(=O)OC.
What is the InChIKey of methyl 2-methyl-2-(3-methyl-5-nitroanilino)pentanoate?
The InChIKey is OALCTHJTDRVDQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O4/c1-5-6-14(3,13(17)20-4)15-11-7-10(2)8-12(9-11)16(18)19/h7-9,15H,5-6H2,1-4H3.
What are the key properties of methyl 2-methyl-2-(3-methyl-5-nitroanilino)pentanoate?
methyl 2-methyl-2-(3-methyl-5-nitroanilino)pentanoate has a molecular weight of 280.32 g/mol, XLogP of 3.05, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-2-(3-methyl-5-nitroanilino)pentanoate is sourced from PubChem (CID 115981661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).